2-methoxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone

C13H17NO3S — CID 170236492

IUPAC2-methoxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
SMILESCOCC(=O)N1CCSc2ccc(OC)cc2C1
InChIInChI=1S/C13H17NO3S/c1-16-9-13(15)14-5-6-18-12-4-3-11(17-2)7-10(12)8-14/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyLAGYWUMDQNVYAZ-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.78
Rot. Bonds3

About 2-methoxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone

2-methoxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone (PubChem CID 170236492) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-methoxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone.

Molecular Properties

Compound Name2-methoxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
PubChem CID170236492
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-methoxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
SMILESCOCC(=O)N1CCSc2ccc(OC)cc2C1
InChIInChI=1S/C13H17NO3S/c1-16-9-13(15)14-5-6-18-12-4-3-11(17-2)7-10(12)8-14/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyLAGYWUMDQNVYAZ-UHFFFAOYSA-N
XLogP1.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate
CID 24762406
3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
CID 170236670
2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanol
CID 147421486
methyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate
CID 24763625
tritiomethyl 2-oxo-2-[7-(tritiomethoxy)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate
CID 25144728
3-[4-[(4-aminocyclohexyl)methyl]piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
CID 170404166
(4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone
CID 59371206
8-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid
CID 68639724
7-methoxy-4-(114C)methyl-3,5-dihydro-2H-1,4-benzothiazepine
CID 25144429
N-[2-(1H-imidazol-5-yl)ethyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide
CID 24763546
N-(2-aminoethyl)-N-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide
CID 143416809
3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
CID 163494339

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone?
The IUPAC name of 2-methoxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone (CID 170236492) is 2-methoxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone.
What is the SMILES notation for 2-methoxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone?
The canonical SMILES for 2-methoxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone is COCC(=O)N1CCSc2ccc(OC)cc2C1.
What is the InChIKey of 2-methoxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone?
The InChIKey is LAGYWUMDQNVYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-16-9-13(15)14-5-6-18-12-4-3-11(17-2)7-10(12)8-14/h3-4,7H,5-6,8-9H2,1-2H3.
What are the key properties of 2-methoxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone?
2-methoxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone has a molecular weight of 267.35 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone is sourced from PubChem (CID 170236492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).